3-(N-phenylthiocarbamyl)pentan-2,4-dione
TL;DR: 3-(N-phenylthiocarbamyl)pentan-2,4-dione (CAS 13588-39-1) is a chemical compound with molecular formula C12H13NO2S and molecular weight 235.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-acetyl-3-oxo-N-phenylbutanethioamide
Also Known As: TOS-BB-0756, 2-acetyl-3-oxo-N-phenylbutanethioamide, 1-phenylthiocarbamoyl-1-acetylacetone, N-Phenyl-2-acetyl-3-oxobutanethioamide, 3-(N-phenylthiocarbamyl)pentan-2,4-dione
| Molecular Formula | C12H13NO2S |
|---|---|
| Molecular Weight | 235.07 g/mol |
| LogP | 2.2201 |
| Topological Polar Surface Area | 46.17 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 235.0667 |
| Heavy Atoms | 16 |
| Complexity | 400.28674 |
Chemical Identifiers
| CAS Number | 13588-39-1 |
|---|---|
| SMILES | CC(=O)C(C(=O)C)C(=S)NC1=CC=CC=C1 |
Product Overview
3-(N-phenylthiocarbamyl)pentan-2,4-dione (CAS 13588-39-1), with molecular formula C12H13NO2S and molecular weight 235.07 g/mol. IUPAC: 2-acetyl-3-oxo-N-phenylbutanethioamide.
Chemical Property Profile of 3-(N-phenylthiocarbamyl)pentan-2,4-dione
Property Insights of 3-(N-phenylthiocarbamyl)pentan-2,4-dione
The XLogP value of 2.2201 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(N-phenylthiocarbamyl)pentan-2,4-dione. With a topological polar surface area (TPSA) of 46.17 Ų, 3-(N-phenylthiocarbamyl)pentan-2,4-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(N-phenylthiocarbamyl)pentan-2,4-dione has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(N-phenylthiocarbamyl)pentan-2,4-dione?
The CAS number of 3-(N-phenylthiocarbamyl)pentan-2,4-dione is 13588-39-1.
What is the molecular formula of 3-(N-phenylthiocarbamyl)pentan-2,4-dione?
The molecular formula of 3-(N-phenylthiocarbamyl)pentan-2,4-dione is C12H13NO2S.
What is the molecular weight of 3-(N-phenylthiocarbamyl)pentan-2,4-dione?
The molecular weight of 3-(N-phenylthiocarbamyl)pentan-2,4-dione is 235.07 g/mol.
Where can I buy 3-(N-phenylthiocarbamyl)pentan-2,4-dione?
You can request a quote for 3-(N-phenylthiocarbamyl)pentan-2,4-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(N-phenylthiocarbamyl)pentan-2,4-dione?
Yes, KEHONG BIO provides custom synthesis services for 3-(N-phenylthiocarbamyl)pentan-2,4-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.